3-(5-chlorothiophen-2-yl)-3-hydroxy-2,2-dimethylpropanenitrile

C9H10ClNOS — CID 79136995

IUPAC3-(5-chlorothiophen-2-yl)-3-hydroxy-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)C(O)c1ccc(Cl)s1
InChIInChI=1S/C9H10ClNOS/c1-9(2,5-11)8(12)6-3-4-7(10)13-6/h3-4,8,12H,1-2H3
InChIKeyPJJREFNCIVAJTO-UHFFFAOYSA-N
MW215.70 g/mol
LogP2.98
Rot. Bonds2

About 3-(5-chlorothiophen-2-yl)-3-hydroxy-2,2-dimethylpropanenitrile

3-(5-chlorothiophen-2-yl)-3-hydroxy-2,2-dimethylpropanenitrile (PubChem CID 79136995) has the molecular formula C9H10ClNOS and a molecular weight of 215.70 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-3-hydroxy-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-3-hydroxy-2,2-dimethylpropanenitrile
PubChem CID79136995
Molecular FormulaC9H10ClNOS
Molecular Weight215.70 g/mol
Exact Mass215.02
IUPAC Name3-(5-chlorothiophen-2-yl)-3-hydroxy-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)C(O)c1ccc(Cl)s1
InChIInChI=1S/C9H10ClNOS/c1-9(2,5-11)8(12)6-3-4-7(10)13-6/h3-4,8,12H,1-2H3
InChIKeyPJJREFNCIVAJTO-UHFFFAOYSA-N
XLogP2.98
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.70
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2,2-dimethylpropanenitrile
CID 116910406
1-(5-chlorothiophen-2-yl)-2-methylpropan-1-ol
CID 61088930
2-(5-chlorothiophen-2-yl)-3-methylbutanenitrile
CID 82076378
2-(tert-butylamino)-1-(5-chlorothiophen-2-yl)ethanol
CID 3039980
3-(4-chloro-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 114867065
1-(5-chlorothiophen-2-yl)-3-methylidenepentan-1-ol
CID 115817545
(1S)-2-chloro-1-(5-chlorothiophen-2-yl)ethanol
CID 83001660
(1R)-1-(5-chlorothiophen-2-yl)-2-methylprop-2-en-1-amine
CID 166678249
1-(5-chlorothiophen-2-yl)-4-methoxy-4-methylpentan-1-ol
CID 103028130
(3R)-3-amino-3-(5-chlorothiophen-2-yl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171246493
2-(1-bromoethyl)-5-chlorothiophene
CID 61096745
1-(5-chlorothiophen-2-yl)-2-(methylamino)ethanol
CID 79002149

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-3-hydroxy-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-3-hydroxy-2,2-dimethylpropanenitrile (CID 79136995) is 3-(5-chlorothiophen-2-yl)-3-hydroxy-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-3-hydroxy-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-3-hydroxy-2,2-dimethylpropanenitrile is CC(C)(C#N)C(O)c1ccc(Cl)s1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-3-hydroxy-2,2-dimethylpropanenitrile?
The InChIKey is PJJREFNCIVAJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNOS/c1-9(2,5-11)8(12)6-3-4-7(10)13-6/h3-4,8,12H,1-2H3.
What are the key properties of 3-(5-chlorothiophen-2-yl)-3-hydroxy-2,2-dimethylpropanenitrile?
3-(5-chlorothiophen-2-yl)-3-hydroxy-2,2-dimethylpropanenitrile has a molecular weight of 215.70 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-3-hydroxy-2,2-dimethylpropanenitrile is sourced from PubChem (CID 79136995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).